Ab initio molecular orbital calculations on the water-carbon dioxide system: Molecular complexes
作者： B. Jönsson , G. Karlström , H. Wennerström
DOI: 10.1016/0009-2614(75)85497-2
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摘要: Abstract An ab initio LCAO MO SCF calculation has been carried out on three different complexes between water and carbon dioxide. It found that a planar complex in which the atom is bound to oxygen most stable, with calculated energy of formation −25.7 kJ/mol.
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